[GS_C_MS] Exploring Interlayer Interactions on Electronic Properties in Twisted Bilayer PtTe2
ABSTRACT
We investigated the interlayer interactions in bilayer PtTe2, focusing on how these interactions influence the electronic energy bands near the Fermi level. Our DFT calculations with van der Waals corrections revealed significant variations in interlayer separations among different high-symmetry stackings (AA, AB, AC), which is crucial for understanding interlayer coupling in twisted bilayers. Comparisons with DMC results show that meta-GGA-based vdW–DFT matches well with DMC for different stackings, but only the AA stacking aligns closely with GGA-based DFT. This highlights the need for accurate exchange-correlation potentials to capture stacking- dependent interlayer binding. We also found that discrepancies in DFT-predicted interlayer separations lead to significant differences in the band structures of 21.79° twisted bilayer PtTe2, impacting its classification as metallic or insulating. Furthermore, using meta-GGA-based vdW–DFT, we confirmed that the electronic properties of twisted bilayer PtTe2 vary with the twist angle, underscoring the importance of accurately modeling stacking-dependent interlayer coupling in twisted bilayer systems.